.. _releasenotes:

=============
Release notes
=============


Development version in trunk
============================

:trac:`trunk <>`.

* New function for making surfaces with arbitrary Miller indices with
  the smallest possible surface unit cell:
  ase.lattice.surface.surface()

* New ase.lattice.bulk() function.  Will replace old
  ase.structure.bulk() function.  The new one will produce a more
  natural hcp lattice and it will use experimental data for crystal
  structure and lattice constants if not provided explicitely.

* New values for ase.data.covalent_radii from Cordeo *et al.*.

* New command line tool: :ref:`command line tools` and tests based on it:
  abinit, elk, fleur, nwchem.

* New crystal builder for ag

* Van der Waals radii in ase.data

* ASE GUI (ag) now supports velocities for both graphs and coloring

* Cleaned up some name-spaces:

  * ``ase`` now contains only :class:`~ase.atoms.Atoms` and
    :class:`~ase.atom.Atom`
  * ``ase.calculators`` is now empty


Version 3.5.1
=============

24 May 2011: :trac:`tags/3.5.1 <../tags/3.5.1>`.

* Problem with parallel vibration calculations fixed:
  `Ticket #80 <https://trac.fysik.dtu.dk/projects/ase/ticket/80>`_.


Version 3.5.0
=============

13 April 2011: :trac:`tags/3.5.0 <../tags/3.5.0>`.

* Improved EMT potential:  uses a
  :class:`~ase.calculators.neighborlist.NeighborList` object and is
  now ASAP_ compatible.

* :mod:`BFGSLineSearch <optimize.bfgslinesearch>` is now the default
  (``QuasiNewton==BFGSLineSearch``).

* There is a new interface to the LAMMPS molecular dynamics code.

* New :mod:`phonons` module.

* Van der Waals corrections for DFT, see GPAW_ usage.

* New :class:`~ase.io.bundletrajectory.BundleTrajectory` added.

* Updated GUI interface:

  * Stability and usability improvements.
  * Povray render facility.
  * Updated expert user mode.
  * Enabled customization of colours and atomic radii.
  * Enabled user default settings via :file:`~/.ase/gui.py`. 

* :mod:`Database library <data>` expanded to include:
  
  * The s22, s26 and s22x5 sets of van der Waals bonded dimers and
    complexes by the Hobza group.
  * The DBH24 set of gas-phase reaction barrier heights by the Truhlar
    group.

* Implementation of the Dimer method.


.. _ASAP: http://wiki.fysik.dtu.dk/asap
.. _GPAW: https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html


Version 3.4.1
=============

11 August 2010: :trac:`tags/3.4.1 <../tags/3.4.1>`.
